4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile

C14H11F3N4OS — CID 52507429

IUPAC4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4OS/c1-8(23-13-20-7-10(6-18)12(19)21-13)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,7-8H,1H3,(H2,19,20,21)/t8-/m0/s1
InChIKeyVONVKBNDBFCHFQ-QMMMGPOBSA-N
MW340.33 g/mol
LogP3.68
Rot. Bonds4

About 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 52507429) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID52507429
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile
SMILESC[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N4OS/c1-8(23-13-20-7-10(6-18)12(19)21-13)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,7-8H,1H3,(H2,19,20,21)/t8-/m0/s1
InChIKeyVONVKBNDBFCHFQ-QMMMGPOBSA-N
XLogP3.68
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile (CID 52507429) is 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile is C[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is VONVKBNDBFCHFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-8(23-13-20-7-10(6-18)12(19)21-13)9-2-4-11(5-3-9)22-14(15,16)17/h2-5,7-8H,1H3,(H2,19,20,21)/t8-/m0/s1.
What are the key properties of 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 340.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 52507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).